2-[4-BENZYL-7-(1H-INDOL-3-YLMETHYL)-16-(2-METHYLPROPYL)-3,6,9,12,15,18,21-HEPTAOXO-2,5,8,11,14,17,20-HEPTAAZABICYCLO[8.8.4]DOCOSAN-13-YL]-N-[3-ACETAMIDO-4,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]ACETAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key NGCNKEZHGRXHNL-WVWQGFTISA-N
Smiles CC(=O)N[C@H]1[C@H](NC(=O)C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CNC(=O)C[C@H](NC2=O)C(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(=O)N[C@@H](Cc2ccccc2)C(=O)N3)O[C@H](CO)[C@@H](O)[C@@H]1O
InChI
InChI=1S/C45H58N10O13/c1-21(2)13-27-39(62)53-31(17-35(59)55-45-36(48-22(3)57)38(61)37(60)33(20-56)68-45)43(66)52-30-16-34(58)47-19-32(44(67)49-27)54-40(63)28(14-23-9-5-4-6-10-23)50-41(64)29(51-42(30)65)15-24-18-46-26-12-8-7-11-25(24)26/h4-12,18,21,27-33,36-38,45-46,56,60-61H,13-17,19-20H2,1-3H3,(H,47,58)(H,48,57)(H,49,67)(H,50,64)(H,51,65)(H,52,66)(H,53,62)(H,54,63)(H,55,59)/t27-,28-,29-,30-,31-,32-,33+,36+,37+,38+,45+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H58N10O13
Molecular Weight 946.42
AlogP 3.45
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 13.0
Number of Rotational Bond 11.0
Polar Surface Area 379.02
Heavy Atoms 68.0

Cross References

Resources Reference
CAS NUMBER 183747-35-5
NORMAN SUSDAT
PubChem 9876321
CONTENTS